MMsINC Database Search


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MMsINC code: MMs01329145

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C18H19NO4/c1-12-7-6-10-15(17(12)21)18(22)23-11-16(20)19-13(2)14-8-4-3-5-9-14/h3-10,13,21H,11H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0009 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.83281	SlogP: 2.83032	Reactive groups: 0

Topological Properties
Globularity: 0.0324387	Sterimol/B1: 3.23854	Sterimol/B2: 3.53536	Sterimol/B3: 3.9264
Sterimol/B4: 5.47342	Sterimol/L: 19.1256

Surface and Volume Properties
Accessible surface: 593.592	Positive charged surface: 359.017	Negative charged surface: 234.575	Volume: 306.375
Hydrophobic surface: 466.924	Hydrophilic surface: 126.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.